Crystallography Open Database

Information card for entry 4130361

Preview

Coordinates	4130361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 Cl2 N4 O5 Pd S2
Calculated formula	C37 H42 Cl2 N4 O5 Pd S2
Title of publication	Experimental and Computational Assessment of Reactivity and Mechanism in C(sp(3))-N Bond-Forming Reductive Elimination from Palladium(IV).
Authors of publication	Pendleton, Ian M.; Pérez-Temprano, Mónica H; Sanford, Melanie S.; Zimmerman, Paul M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	18
Pages of publication	6049 - 6060
a	10.044 ± 0.0002 Å
b	12.345 ± 0.0002 Å
c	17.7048 ± 0.0012 Å
α	90.013 ± 0.006°
β	97.735 ± 0.007°
γ	113.481 ± 0.008°
Cell volume	1991.66 ± 0.19 Å³
Cell temperature	225 ± 2 K
Ambient diffraction temperature	225 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.2149
Weighted residual factors for all reflections included in the refinement	0.2212
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
240821 (current)	2019-11-25	cif/ Adding structures of 4130358, 4130359, 4130360, 4130361 via cif-deposit CGI script.	4130361.cif